ACCESSION: MSBNK-Eawag-EQ01108407
RECORD_TITLE: 2-Acetylaminofluorene; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11084
CH$NAME: 2-Acetylaminofluorene
CH$NAME: N-(9H-fluoren-2-yl)acetamide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C15H13NO
CH$EXACT_MASS: 223.099714
CH$SMILES: CC(=O)NC1=CC=C2C(CC3=C2C=CC=C3)=C1
CH$IUPAC: InChI=1S/C15H13NO/c1-10(17)16-13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9H,8H2,1H3,(H,16,17)
CH$LINK: CAS 53-96-3
CH$LINK: CHEBI 17356
CH$LINK: KEGG C02778
CH$LINK: PUBCHEM CID:5897
CH$LINK: INCHIKEY CZIHNRWJTSTCEX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5686
AC$INSTRUMENT: Q Exactive Plus
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.918 min
MS$FOCUSED_ION: BASE_PEAK 224.107
MS$FOCUSED_ION: PRECURSOR_M/Z 224.107
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 497879017.52
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-014i-0900000000-3fb8c65568de6b524b9e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  54.0338 C3H4N+ 1 54.0338 -0.34
  115.0543 C9H7+ 1 115.0542 0.32
  116.0619 C9H8+ 1 116.0621 -1.61
  128.0621 C10H8+ 1 128.0621 0.23
  129.0699 C10H9+ 1 129.0699 0.49
  139.0543 C11H7+ 1 139.0542 0.4
  140.062 C11H8+ 1 140.0621 -0.02
  141.0699 C11H9+ 1 141.0699 -0.1
  152.0621 C12H8+ 1 152.0621 0.63
  153.0699 C12H9+ 1 153.0699 0.35
  163.0541 C13H7+ 1 163.0542 -0.81
  164.062 C13H8+ 1 164.0621 -0.32
  165.0699 C13H9+ 1 165.0699 0.07
  166.065 C12H8N+ 1 166.0651 -0.54
  166.0781 C13H10+ 1 166.0777 2.29
  167.073 C12H9N+ 1 167.073 0.03
  168.0569 C12H8O+ 1 168.057 -0.11
  180.0807 C13H10N+ 1 180.0808 -0.22
  181.0886 C13H11N+ 1 181.0886 0.22
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  54.0338 908086.2 15
  115.0543 14563502 242
  116.0619 671749.3 11
  128.0621 1391716.6 23
  129.0699 603872.8 10
  139.0543 7794229 129
  140.062 3311475.5 55
  141.0699 2616525.5 43
  152.0621 4391942 73
  153.0699 4614142.5 76
  163.0541 3672759.8 61
  164.062 11257759 187
  165.0699 60021112 999
  166.065 3297271 54
  166.0781 875339.1 14
  167.073 9006826 149
  168.0569 5640910 93
  180.0807 32685932 544
  181.0886 3734057.8 62
//
